N-[3-(3-chlorophenyl)phenyl]-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide

• ChemBase ID: 327303
• Molecular Formular: C20H21ClN4O2
• Molecular Mass: 384.85934
• Monoisotopic Mass: 384.13530361
• SMILES: C12CN(C(=O)Nc3cc(c4cc(Cl)ccc4)ccc3)CCN1CCNC2=O
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)Nc1cccc(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C20H21ClN4O2/c21-16-5-1-3-14(11-16)15-4-2-6-17(12-15)23-20(27)25-10-9-24-8-7-22-19(26)18(24)13-25/h1-6,11-12,18H,7-10,13H2,(H,22,26)(H,23,27)
• InChIKey: UDGLGAQNTTVYLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3-chlorophenyl)phenyl]-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• IUPAC Traditional name: N-[3-(3-chlorophenyl)phenyl]-9-oxo-hexahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• Synonyms: N-(3'-chlorobiphenyl-3-yl)-9-oxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.202827
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.274397
• LogD (pH = 7.4): 2.357136
• Log P: 2.3583004
• Molar Refractivity: 105.962 cm^3
• Polarizability: 41.473724 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.83
• LOG S: -3.57
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 2